3-amino-1-methyl-7,8-dihydropurin-2-one

C6H9N5O — CID 173152077

IUPAC3-amino-1-methyl-7,8-dihydropurin-2-one
SMILESCN1C=C2NCN=C2N(N)C1=O
InChIInChI=1S/C6H9N5O/c1-10-2-4-5(9-3-8-4)11(7)6(10)12/h2,8H,3,7H2,1H3
InChIKeyWZIYQECQIILSEX-UHFFFAOYSA-N
MW167.17 g/mol
LogP-0.97
Rot. Bonds

About 3-amino-1-methyl-7,8-dihydropurin-2-one

3-amino-1-methyl-7,8-dihydropurin-2-one (PubChem CID 173152077) has the molecular formula C6H9N5O and a molecular weight of 167.17 g/mol. Its IUPAC name is 3-amino-1-methyl-7,8-dihydropurin-2-one.

Molecular Properties

Compound Name3-amino-1-methyl-7,8-dihydropurin-2-one
PubChem CID173152077
Molecular FormulaC6H9N5O
Molecular Weight167.17 g/mol
Exact Mass167.08
IUPAC Name3-amino-1-methyl-7,8-dihydropurin-2-one
SMILESCN1C=C2NCN=C2N(N)C1=O
InChIInChI=1S/C6H9N5O/c1-10-2-4-5(9-3-8-4)11(7)6(10)12/h2,8H,3,7H2,1H3
InChIKeyWZIYQECQIILSEX-UHFFFAOYSA-N
XLogP-0.97
TPSA73.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.17
LogP ≤ 5-0.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-methyl-7,8-dihydropurin-2-one?
The IUPAC name of 3-amino-1-methyl-7,8-dihydropurin-2-one (CID 173152077) is 3-amino-1-methyl-7,8-dihydropurin-2-one.
What is the SMILES notation for 3-amino-1-methyl-7,8-dihydropurin-2-one?
The canonical SMILES for 3-amino-1-methyl-7,8-dihydropurin-2-one is CN1C=C2NCN=C2N(N)C1=O.
What is the InChIKey of 3-amino-1-methyl-7,8-dihydropurin-2-one?
The InChIKey is WZIYQECQIILSEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N5O/c1-10-2-4-5(9-3-8-4)11(7)6(10)12/h2,8H,3,7H2,1H3.
What are the key properties of 3-amino-1-methyl-7,8-dihydropurin-2-one?
3-amino-1-methyl-7,8-dihydropurin-2-one has a molecular weight of 167.17 g/mol, XLogP of -0.97, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-methyl-7,8-dihydropurin-2-one is sourced from PubChem (CID 173152077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).